7KPH
SARS-CoV-2 Main Protease in mature form
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS SIRIUS BEAMLINE MANACA |
Synchrotron site | LNLS SIRIUS |
Beamline | MANACA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-05 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.368480 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.995, 52.847, 44.741 |
Unit cell angles | 90.00, 102.86, 90.00 |
Refinement procedure
Resolution | 55.080 - 1.460 |
R-factor | 0.1677 |
Rwork | 0.167 |
R-free | 0.18090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5r8t |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.080 | 55.080 | 1.540 |
High resolution limit [Å] | 1.460 | 4.620 | 1.460 |
Rmerge | 0.049 | 0.038 | 0.461 |
Rmeas | 0.058 | 0.045 | 0.550 |
Rpim | 0.031 | 0.024 | 0.298 |
Total number of observations | 142926 | 5114 | 19535 |
Number of reflections | 42249 | 1451 | 5935 |
<I/σ(I)> | 12.8 | 30.3 | 2.4 |
Completeness [%] | 94.9 | 98.8 | 91.2 |
Redundancy | 3.4 | 3.5 | 3.3 |
CC(1/2) | 0.998 | 0.997 | 0.833 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M Bis-Tris, 25% PEG 3350 cryo 30% PEG 400 |